Information card for entry 4130518

Structure parameters

• Formula: C17 H16 O
• Calculated formula: C17 H16 O
• SMILES: [C@@H]1(C(=C(c2ccccc12)CC)c1ccccc1)O
• Title of publication: Enantioselective Nickel-Catalyzed anti-Carbometallative Cyclizations of Alkynyl Electrophiles Enabled by Reversible Alkenylnickel E/Z Isomerization.
• Authors of publication: Clarke, Christopher; Incerti-Pradillos, Celia A; Lam, Hon Wai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 26
• Pages of publication: 8068 - 8071
• a: 24.0701 ± 0.0006 Å
• b: 24.0701 ± 0.0006 Å
• c: 12.2447 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6143.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No